CID 3060754

N-(2-(2,3-dihydro-1h-inden-1-yl)ethyl)-3-nitrobenzamide

Structural Information

Molecular Formula
C18H18N2O3
SMILES
C1CC2=CC=CC=C2C1CCNC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H18N2O3/c21-18(15-5-3-6-16(12-15)20(22)23)19-11-10-14-9-8-13-4-1-2-7-17(13)14/h1-7,12,14H,8-11H2,(H,19,21)
InChIKey
HFXJOAOWMNUBDM-UHFFFAOYSA-N
Compound name
N-[2-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.13174 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13902 171.7
[M+Na]+ 333.12096 175.5
[M-H]- 309.12446 178.6
[M+NH4]+ 328.16556 187.3
[M+K]+ 349.09490 167.3
[M+H-H2O]+ 293.12900 168.2
[M+HCOO]- 355.12994 195.0
[M+CH3COO]- 369.14559 201.7
[M+Na-2H]- 331.10641 176.3
[M]+ 310.13119 168.9
[M]- 310.13229 168.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.